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3-Methoxy-7,8-didehydro-4,5-epoxymorphinan-6-ol
COc1ccc2c3c1OC4C35CCNC(C2)C5C=CC4O
InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3
HKOIXWVRNLGFOR-UHFFFAOYSA-N
Date of deprecation: 11:49, Oct 30, 2014 Reason for deprecation: Deprecate record: Missing all stereochemistry.
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.07 Log Kow (Exper. database match) = 0.69 Exper. Ref: Avdeef,A et al. (1996) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.87 (Adapted Stein & Brown method) Melting Pt (deg C): 170.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-009 (Modified Grain method) Subcooled liquid VP: 8.87E-008 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.916e+004 log Kow used: 0.69 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 449.63 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.45E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.637E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.69 (exp database) Log Kaw used: -11.851 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.541 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0588 Biowin2 (Non-Linear Model) : 0.9894 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3498 (weeks-months) Biowin4 (Primary Survey Model) : 3.5411 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5785 Biowin6 (MITI Non-Linear Model): 0.1418 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5464 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.18E-005 Pa (8.87E-008 mm Hg) Log Koa (Koawin est ): 12.541 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.254 Octanol/air (Koa) model: 0.853 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.902 Mackay model : 0.953 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 239.1061 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.537 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1050 Log Koc: 3.021 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.69 (expkow database) Volatilization from Water: Henry LC: 3.45E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.867E+010 hours (1.194E+009 days) Half-Life from Model Lake : 3.127E+011 hours (1.303E+010 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.93e-006 0.603 1000 Water 43.3 900 1000 Soil 56.6 1.8e+003 1000 Sediment 0.0873 8.1e+003 0 Persistence Time: 1.02e+003 hr
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